4-[2-[3-(4-hydroxybutyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide

C26H26F3NO4S — CID 160721306

IUPAC4-[2-[3-(4-hydroxybutyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
SMILESCc1cc(CC(=O)c2ccc(-c3ccccc3C(F)(F)F)c(CCCCO)c2)ccc1S(N)(=O)=O
InChIInChI=1S/C26H26F3NO4S/c1-17-14-18(9-12-25(17)35(30,33)34)15-24(32)20-10-11-21(19(16-20)6-4-5-13-31)22-7-2-3-8-23(22)26(27,28)29/h2-3,7-12,14,16,31H,4-6,13,15H2,1H3,(H2,30,33,34)
InChIKeyZRTPPBOCPCYMDP-UHFFFAOYSA-N
MW505.56 g/mol
LogP5.07
Rot. Bonds9

About 4-[2-[3-(4-hydroxybutyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide

4-[2-[3-(4-hydroxybutyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide (PubChem CID 160721306) has the molecular formula C26H26F3NO4S and a molecular weight of 505.56 g/mol. Its IUPAC name is 4-[2-[3-(4-hydroxybutyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[3-(4-hydroxybutyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
PubChem CID160721306
Molecular FormulaC26H26F3NO4S
Molecular Weight505.56 g/mol
Exact Mass505.15
IUPAC Name4-[2-[3-(4-hydroxybutyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
SMILESCc1cc(CC(=O)c2ccc(-c3ccccc3C(F)(F)F)c(CCCCO)c2)ccc1S(N)(=O)=O
InChIInChI=1S/C26H26F3NO4S/c1-17-14-18(9-12-25(17)35(30,33)34)15-24(32)20-10-11-21(19(16-20)6-4-5-13-31)22-7-2-3-8-23(22)26(27,28)29/h2-3,7-12,14,16,31H,4-6,13,15H2,1H3,(H2,30,33,34)
InChIKeyZRTPPBOCPCYMDP-UHFFFAOYSA-N
XLogP5.07
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[6-Fluoro-4-(4-sulfamoylbenzoyl)naphthalen-2-yl]acetic acid
CID 46204261
2-[4-(2,4-Dimethyl-3-sulfamoylbenzoyl)-6-fluoronaphthalen-2-yl]acetic acid
CID 46206522
2-[6-Fluoro-4-(4-methyl-2-sulfamoylbenzoyl)naphthalen-2-yl]acetic acid
CID 46206523
4-[(3R,4R)-3-[(3,5-difluorophenyl)methyl]-7-(3-ethylphenyl)-4-hydroxyheptanoyl]-N,N-dimethylbenzenesulfonamide
CID 59337677
2-[4-(2,3-Dimethyl-4-sulfamoylbenzoyl)-6-fluoronaphthalen-2-yl]acetic acid
CID 66775824
2-[4-(2,3-Diethyl-4-sulfamoylbenzoyl)-6-fluoronaphthalen-2-yl]acetic acid
CID 66775846
2-[6-Fluoro-4-(2,3,5-trimethyl-4-sulfamoylbenzoyl)naphthalen-2-yl]acetic acid
CID 87145428
2-Methyl-4-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide
CID 146699075
4-[2-[3-Formyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
CID 157879574
1-[3-(Hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-(4-methylsulfonylphenyl)ethanone
CID 158003933
2-Methyl-4-[2-oxo-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide
CID 158112785
4-[2-[3-(Chloromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
CID 159492435

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-hydroxybutyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-[2-[3-(4-hydroxybutyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide (CID 160721306) is 4-[2-[3-(4-hydroxybutyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[3-(4-hydroxybutyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-[2-[3-(4-hydroxybutyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide is Cc1cc(CC(=O)c2ccc(-c3ccccc3C(F)(F)F)c(CCCCO)c2)ccc1S(N)(=O)=O.
What is the InChIKey of 4-[2-[3-(4-hydroxybutyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide?
The InChIKey is ZRTPPBOCPCYMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO4S/c1-17-14-18(9-12-25(17)35(30,33)34)15-24(32)20-10-11-21(19(16-20)6-4-5-13-31)22-7-2-3-8-23(22)26(27,28)29/h2-3,7-12,14,16,31H,4-6,13,15H2,1H3,(H2,30,33,34).
What are the key properties of 4-[2-[3-(4-hydroxybutyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide?
4-[2-[3-(4-hydroxybutyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide has a molecular weight of 505.56 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4-hydroxybutyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 160721306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).